RECON is an algorithm for the rapid reconstruction of molecular charge
densities and charge density-based electronic properties of molecules,
using atomic charge density fragments precomputed from ab initio
wavefunctions. The method is based on Bader's quantum theory of Atoms
A library of atomic charge density fragments has been built in a form
that allows for the rapid retrieval of the fragments and molecular
assembly. The RECON algorithm reads in a molecular database, determines
atom types and environments, assigns the closest match from the library
of atom types and combines the densities of the atomic fragments to
compute a large set of new and traditional QSAR descriptors. QSPR and
QSER indices for large pharmaceutical databases or proteins can be
computed within seconds.
This is an SVL implementation of MOE RECON TRAD. A much faster linux
executable with additional features is available by license through the
RPI office of Technology Commercialization http://www.rpitechnology.com
S. Oloff, S. Zhang, N. Sukumar, C.M. Breneman*, and A. Tropsha*,
"Chemometric Analysis of Ligand Receptor Complementarity: Identifying
Complementary Ligands based on Receptor Information (CoLiBRI)",
Journal of Chemical Information and Modeling, 46 (2), 844-851, 2006.
B.K. Lavine, C.E. Davidson, W. Katt, C.M. Breneman*, "Analysis of
odor structure relationships using electronic Van der Waals surface
property descriptors and genetic algorithms," ACS Symposium Series
(2005), 894 Chemometrics and Cheminformatics, 127-143.
B.K. Lavine, C.E. Davidson, C.M. Breneman*, W. Katt, "Electronic van
der Waals surface property descriptors and genetic algorithms for
developing structure-activity correlations in olfactory databases"
Journal of Chemical Information and Computer Sciences, 43 (6):
1890-1905, Nov-Dec 2003.
C.M. Breneman* and M. Rhem, "A QSPR Analysis of HPLC Column Capacity
Factors for a set of High-Energy Materials Using Electronic Van der
Waals Surface Property Descriptors Computed by the Transferable Atom
Equivalent Method." J. Comp. Chem. 18(2),182-197, 1997.
Installation of RECON TAE Molecule Descriptors
Create the directory $MOE/custom/svl/ (if necessary)
Copy the q_recon_tae.svl file to $MOE/custom/svl/
For instance, if MOE is installed in c:\moe on a Windows PC, this would be
If MOE is installed in /usr/local/lib/moe on a Unix system, this would be
Copy entire 'reconBin' directory to a nice location (e.g. $MOE)
Set system variable 'recon_moe_root' to the reconBin directory (remember
to include the final '\' or '/' in your variable!) e.g.
recon_moe_root = c:\moe\reconBin\
An alternative to setting a system environment variable is to
replace line 2295 in q_recon_tae.svl with with a line that
points to the reconBin directory. Examples of this could be
local RecRoot = 'c:/moe/reconBin/';
local RecRoot = '/usr/local/lib/moe/reconBin/';
Note that paths within MOE use / forward slashes, on both Windows and Unix.